3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid

C7H10O4 — CID 173246012

IUPAC3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid
SMILESCC(=CC1OC1CO)C(=O)O
InChIInChI=1S/C7H10O4/c1-4(7(9)10)2-5-6(3-8)11-5/h2,5-6,8H,3H2,1H3,(H,9,10)
InChIKeyDNODQQULYGWJBK-UHFFFAOYSA-N
MW158.15 g/mol
LogP-0.22
Rot. Bonds3

About 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid

3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid (PubChem CID 173246012) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid
PubChem CID173246012
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid
SMILESCC(=CC1OC1CO)C(=O)O
InChIInChI=1S/C7H10O4/c1-4(7(9)10)2-5-6(3-8)11-5/h2,5-6,8H,3H2,1H3,(H,9,10)
InChIKeyDNODQQULYGWJBK-UHFFFAOYSA-N
XLogP-0.22
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-hydroxybutyl 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoate
CID 174660347
2-methyl-4-(3-methyloxiran-2-yl)but-2-enoic acid
CID 90700431
2,3-bis[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoic acid
CID 175355360
(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbaldehyde
CID 130946810
acetic acid;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67893227
[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]methyl acetate
CID 11062516
acetic acid;[(2S,3S)-3-propyloxiran-2-yl]methanol
CID 71423453
butyl 2-methyl-3-[3-(prop-2-enoyloxymethyl)oxiran-2-yl]prop-2-enoate
CID 173441183
[2-(hydroxymethyl)cyclohexyl]methanol;2-methylbut-2-enoic acid
CID 174557513
[(4R,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]methanol
CID 11217670
(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carboxylic acid
CID 129100441
(2R,3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;oxalic acid
CID 11572561

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid (CID 173246012) is 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid is CC(=CC1OC1CO)C(=O)O.
What is the InChIKey of 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid?
The InChIKey is DNODQQULYGWJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-4(7(9)10)2-5-6(3-8)11-5/h2,5-6,8H,3H2,1H3,(H,9,10).
What are the key properties of 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid?
3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid has a molecular weight of 158.15 g/mol, XLogP of -0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 173246012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).